2-[(2R)-oxolane-2-carbonyl]-N-[2-(pyridin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 655190
• Molecular Formular: C21H25N3O4S
• Molecular Mass: 415.5059
• Monoisotopic Mass: 415.1565773
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)[C@@H]3OCCC3)CCc2cc1)NCCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCc1ccccn1)[C@H]1CCCO1
• InChI: InChI=1S/C21H25N3O4S/c25-21(20-5-3-13-28-20)24-12-9-16-6-7-19(14-17(16)15-24)29(26,27)23-11-8-18-4-1-2-10-22-18/h1-2,4,6-7,10,14,20,23H,3,5,8-9,11-13,15H2/t20-/m1/s1
• InChIKey: LDDCNQKFEFXAPH-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R)-oxolane-2-carbonyl]-N-[2-(pyridin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-[(2R)-oxolane-2-carbonyl]-N-[2-(pyridin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-(2-pyridin-2-ylethyl)-2-[(2R)-tetrahydrofuran-2-ylcarbonyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Polarizability: 43.173615 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.114188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.236128
• LogD (pH = 7.4): 1.278724
• Log P: 1.2800498
• Molar Refractivity: 109.6087 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 0.8
• LOG S: -1.61